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NCN at Purdue Tools

Objective, Challenge, and Approach

nanoHUB.org is designed in the spirit of research and educational support through online simulation. Everyone in the community is encouraged to contribute tools and seminars to the Nanoscience and Nanotechnology community! However, we are often faced with issues of “Quality Control” and “Software Support” as a central cyberinfrastructure provider. Clearly we cannot be responsible to support all the contributed tools and materials. We therefore take a two-pronged approach to tackle the issues of “Quality Control” and “software Support”: We distinguish between two different sets of tools:

1) contributed tools supported solely by the tool contributor.
We aim to put processes and infrastructure in place that makes the tracking of bugs, questions, and improvement requests as automated as possible. We request that the tool authors provide enough supplemental materials to their tools such as scientific heritage, tool validation, tool limitation discussions, tutorials, and even possibly usage scenarios (homework or project assignments).

2) NCN@University supported tools:
nanoHUB.org is operated by the Network for Computational Nanotechnology (NCN) which consists of several University nodes. NCN@University nodes support a limited set of tools with their local expertise. The level of support is such that we monitor the support tickets, questions, and suggestions for improvement very closely through NCN@University support persons and interact with the user community through these venues rapidly. We will aim to answer questions within 24 hours, fix simple bugs within a week, and manage a list of tool improvements publicly.

Educational Tools

ABACUS is our “Assembly of Basic Applications for Coordinated Understanding of Semiconductors” consistent of some 20 different tools supported by a wiki page entitled Introduction to Semiconductor Devices that provides tool overviews, and homework and project assignments for each of the covered concepts. Almost all the tools in ABACUS are fully supported but the Process simulation tools, PADRE, PROPHET, and StrainBands.

Research Tools

Abinit provides a simple interface to the very popular community-based electronic structure code.

Bandstructure Lab Computes the electronic structure of various materials in the spatial configuration of bulk (infinitely periodic), quantum wells (confined in one dimension, infinitely periodic in 2 dimensions), and wires (confined in 2 dimensions and infinitely periodic in the third dimension.